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| SMILES: | Clc1cc2nccc(NCC(CCN(CC)CC)c3ccc(O)cc3)c2cc1 |
| InChI: | InChI=1/C23H28ClN3O/c1-3-27(4-2)14-12-18(17-5-8-20(28)9-6-17)16-26-22-11-13-25-23-15-19(24)7-10-21(22)23/h5-11,13,15,18,28H,3-4,12,14,16H2,1-2H3,(H,25,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.7686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.95 g/mol | logS: -4.60023 | SlogP: 5.5214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130461 | Sterimol/B1: 2.17069 | Sterimol/B2: 4.37079 | Sterimol/B3: 7.20473 | |||
| Sterimol/B4: 7.64868 | Sterimol/L: 18.6125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.791 | Positive charged surface: 449.161 | Negative charged surface: 257.138 | Volume: 398.25 | |||
| Hydrophobic surface: 588.891 | Hydrophilic surface: 122.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
